D529-0173 Screening compound: ethyl 5-methyl-7-(4-methylphenyl)-4-{[(prop-2-en-1-yl)carbamoyl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

D529-0173 Screening compound: ethyl 5-methyl-7-(4-methylphenyl)-4-{[(prop-2-en-1-yl)carbamoyl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
D529-0173 Screening compound: ethyl 5-methyl-7-(4-methylphenyl)-4-{[(prop-2-en-1-yl)carbamoyl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D529-0173
ethyl 5-methyl-7-(4-methylphenyl)-4-{[(prop-2-en-1-yl)carbamoyl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

D529-0173

Molecular Formula

C21H25N5O3 (C21 H25 N5 O3)

Compound Name

ethyl 5-methyl-7-(4-methylphenyl)-4-{[(prop-2-en-1-yl)carbamoyl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

IUPAC name

ethyl 5-methyl-7-(4-methylphenyl)-4-{[(prop-2-en-1-yl)carbamoyl]methyl}-4H7H-[124]triazolo[15-a]pyrimidine-6-carboxylate

SMILES

CCOC(C1=C(C)N(CC(NCC=C)=O)c2ncnn2C1c1ccc(C)cc1)=O

InChI

InChI=1S/C21H25N5O3/c1-5-11-22-17(27)12-25-15(4)18(20(28)29-6-2)19(26-21(25)23-13-24-26)16-9-7-14(3)8-10-16/h5,7-10,13,19H,1,6,11-12H2,2-4H3,(H,22,27)/t19-/m0/s1

InChI Key

RMMHRKNHSZKNKJ-IBGZPJMESA-N

MDL Number (MFCD)

MFCD27591340

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.449

Distribution Coefficient, logD

2.449

Water Solubility, LogSw

-2.77

Polar Surface Area

71.559

Acid Dissociation Constant (pKa)

13.74

Base Dissociation Constant (pKb)

-0.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

D529-0173 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D529-0173 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D529-0173?
Check Price and Availability of D529-0173, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D529-0173 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D529-0173
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D529-0173
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of D529-0173 available by request